4-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 468956
• 分子式: C21H21N3O5
• 平均质量: 395.40854
• 单一同位素质量: 395.14812079
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N1CC(=O)NCCC1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N1CCCNC(=O)C1
• InChI: InChI=1S/C21H21N3O5/c1-27-16-5-3-14-4-6-17(10-15(14)9-16)28-13-20-23-18(12-29-20)21(26)24-8-2-7-22-19(25)11-24/h3-6,9-10,12H,2,7-8,11,13H2,1H3,(H,22,25)
• InChIKey: UABVDKLXPMWJFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-1,4-diazepan-2-one
• 别名: 4-[(2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 12.970197
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85390526
• LogD (pH = 7.4): 0.85390425
• Log P: 0.8539053
• 摩尔折射率: 104.2833 cm^3
• 极化性: 40.98196 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.58
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5